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arXiv · 1501.00542

First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)

Huan-Huan Xie·Qiang Gao·Lei Li·Gang Lei·Ge-Yong Mao·Jian-Bo Deng
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Abstract

We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22 eV, respectively. ZrCoFeGe is a nearly half-metallic, the changes of properties for this alloy under pressure is investigated, the spin polarization of this alloy is 98.99\% at equilibrium lattice constant.

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Huan-Huan Xie, Qiang Gao, Lei Li, Gang Lei, Ge-Yong Mao, Jian-Bo Deng. 2015-01-03. First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge). https://arxiv.org/abs/1501.00542

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